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#$Date: 2025-08-22 00:26:11 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/67/7106762.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7106762
loop_
_publ_author_name
'Hiromitsu Maeda'
'Kanako Kitaguchi'
'Yohei Haketa'
_publ_section_title
;
 Anion-responsive covalently linked and metal-ridged oligomers
;
_journal_name_full               Chem.Commun.
_journal_page_first              9342
_journal_paper_doi               10.1039/c1cc12822a
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C35 H33 B F2 N2 O2'
_chemical_formula_weight         562.44
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.253(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.470(4)
_cell_length_b                   10.780(4)
_cell_length_c                   19.921(7)
_cell_measurement_reflns_used    13456
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.555
_cell_measurement_theta_min      3.01
_cell_volume                     2951.1(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK_a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0755
_diffrn_reflns_av_sigmaI/netI    0.0716
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23727
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.9746
_exptl_absorpt_correction_T_min  0.9500
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         6651
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.1207
_refine_ls_R_factor_gt           0.0687
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[_s²(Fo²)+(0.0707P)²+1.2689P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1607
_refine_ls_wR_factor_ref         0.1878
_reflns_number_gt                3943
_reflns_number_total             6651
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc12822a.txt
_cod_data_source_block           90316mae
_cod_original_cell_volume        2951.2(18)
_cod_database_code               7106762
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.63840(19) 0.3415(3) -0.00806(16) 0.0568(8) Uani 1 1 d . . .
H1 H -0.6890 0.3378 0.0129 0.068 Uiso 1 1 calc R . .
C2 C -0.57571(18) 0.3461(3) -0.03399(14) 0.0456(7) Uani 1 1 d . . .
C3 C -0.49699(16) 0.3534(2) -0.06307(14) 0.0407(6) Uani 1 1 d . . .
C4 C -0.50145(18) 0.4319(3) -0.11933(15) 0.0468(7) Uani 1 1 d . . .
H2 H -0.5590 0.4779 -0.1414 0.056 Uiso 1 1 calc R . .
C5 C -0.42175(18) 0.4427(3) -0.14298(14) 0.0469(7) Uani 1 1 d . . .
H3 H -0.4245 0.4970 -0.1811 0.056 Uiso 1 1 calc R . .
C6 C -0.33763(18) 0.3749(2) -0.11167(14) 0.0433(6) Uani 1 1 d . . .
H4 H -0.2829 0.3845 -0.1279 0.052 Uiso 1 1 calc R . .
C7 C -0.33297(16) 0.2935(2) -0.05703(13) 0.0385(6) Uani 1 1 d . . .
C8 C -0.41327(17) 0.2844(2) -0.03272(14) 0.0415(6) Uani 1 1 d . . .
H5 H -0.4106 0.2299 0.0053 0.050 Uiso 1 1 calc R . .
C9 C -0.24542(16) 0.2213(2) -0.02097(13) 0.0382(6) Uani 1 1 d . . .
C10 C -0.23515(17) 0.1030(2) 0.00904(13) 0.0394(6) Uani 1 1 d . . .
C11 C -0.31554(19) 0.0109(3) 0.00379(15) 0.0483(7) Uani 1 1 d . . .
H14 H -0.2943 -0.0711 -0.0082 0.058 Uiso 1 1 calc R . .
H15 H -0.3731 0.0361 -0.0359 0.058 Uiso 1 1 calc R . .
C12 C -0.3466(2) -0.0037(3) 0.06935(18) 0.0626(8) Uani 1 1 d . . .
H16 H -0.2925 -0.0378 0.1079 0.094 Uiso 1 1 calc R . .
H17 H -0.4024 -0.0602 0.0592 0.094 Uiso 1 1 calc R . .
H18 H -0.3650 0.0774 0.0834 0.094 Uiso 1 1 calc R . .
C13 C -0.13509(17) 0.0820(2) 0.04157(13) 0.0382(6) Uani 1 1 d . . .
C14 C -0.0929(2) -0.0298(3) 0.08473(15) 0.0489(7) Uani 1 1 d . . .
H19 H -0.0315 -0.0530 0.0761 0.059 Uiso 1 1 calc R . .
H20 H -0.1388 -0.1002 0.0697 0.059 Uiso 1 1 calc R . .
C15 C -0.0730(2) -0.0065(3) 0.16336(16) 0.0644(9) Uani 1 1 d . . .
H21 H -0.0258 0.0611 0.1787 0.097 Uiso 1 1 calc R . .
H22 H -0.0466 -0.0820 0.1899 0.097 Uiso 1 1 calc R . .
H23 H -0.1337 0.0164 0.1721 0.097 Uiso 1 1 calc R . .
C16 C -0.08599(17) 0.1879(2) 0.02942(13) 0.0377(6) Uani 1 1 d . . .
C17 C 0.01331(17) 0.2239(2) 0.04826(13) 0.0386(6) Uani 1 1 d . . .
C18 C 0.09166(17) 0.1578(2) 0.09199(14) 0.0431(6) Uani 1 1 d . . .
H6 H 0.0807 0.0814 0.1120 0.052 Uiso 1 1 calc R . .
C19 C 0.18499(18) 0.2022(2) 0.10644(14) 0.0425(6) Uani 1 1 d . . .
C20 C 0.27101(18) 0.1439(3) 0.15081(16) 0.0516(7) Uani 1 1 d . A .
C21 C 0.2892(2) 0.0363(3) 0.1911(3) 0.1021(16) Uani 1 1 d U . .
C22 C 0.2124(5) -0.0331(8) 0.2216(4) 0.043(2) Uani 0.534(16) 1 d P A 2
H31 H 0.2429 -0.0568 0.2717 0.052 Uiso 0.534(16) 1 calc PR A 2
H32 H 0.1552 0.0202 0.2177 0.052 Uiso 0.534(16) 1 calc PR A 2
C24 C 0.3894(2) 0.0298(3) 0.2256(2) 0.0884(13) Uani 1 1 d U A .
C25 C 0.4415(3) -0.0771(4) 0.2743(3) 0.1176(18) Uani 1 1 d U . .
H26 H 0.4803 -0.0439 0.3209 0.141 Uiso 1 1 calc R A .
H27 H 0.3929 -0.1360 0.2815 0.141 Uiso 1 1 calc R . .
C26 C 0.5051(4) -0.1408(4) 0.2410(3) 0.131(2) Uani 1 1 d U A .
H28 H 0.4662 -0.1731 0.1949 0.196 Uiso 1 1 calc R . .
H29 H 0.5382 -0.2095 0.2712 0.196 Uiso 1 1 calc R . .
H30 H 0.5536 -0.0822 0.2348 0.196 Uiso 1 1 calc R . .
C27 C 0.43152(18) 0.1335(3) 0.20612(16) 0.0503(7) Uani 1 1 d . . .
C28 C 0.53279(18) 0.1764(2) 0.22854(15) 0.0469(7) Uani 1 1 d . A .
C29 C 0.5908(2) 0.1576(3) 0.29784(17) 0.0616(8) Uani 1 1 d . . .
H7 H 0.5644 0.1182 0.3304 0.074 Uiso 1 1 calc R A .
C30 C 0.6868(2) 0.1961(3) 0.31965(19) 0.0706(10) Uani 1 1 d . A .
H8 H 0.7260 0.1821 0.3671 0.085 Uiso 1 1 calc R . .
C31 C 0.7259(2) 0.2541(3) 0.27377(18) 0.0627(9) Uani 1 1 d . . .
H9 H 0.7922 0.2792 0.2894 0.075 Uiso 1 1 calc R A .
C32 C 0.66919(19) 0.2762(3) 0.20460(16) 0.0516(7) Uani 1 1 d . A .
C33 C 0.57191(18) 0.2375(3) 0.18253(15) 0.0473(7) Uani 1 1 d . . .
H10 H 0.5322 0.2534 0.1354 0.057 Uiso 1 1 calc R A .
C34 C 0.7107(2) 0.3390(3) 0.15722(18) 0.0590(8) Uani 1 1 d . . .
C35 C 0.7475(2) 0.3904(4) 0.1201(2) 0.0730(10) Uani 1 1 d . A .
H11 H 0.7772 0.4320 0.0901 0.088 Uiso 1 1 calc R . .
N1 N 0.35922(14) 0.2005(2) 0.16082(11) 0.0424(5) Uani 1 1 d . A .
H12 H 0.3677 0.2704 0.1407 0.051 Uiso 1 1 calc R . .
N2 N -0.15535(14) 0.2696(2) -0.00969(11) 0.0397(5) Uani 1 1 d . . .
H13 H -0.1430 0.3423 -0.0250 0.048 Uiso 1 1 calc R . .
O1 O 0.02767(12) 0.33031(17) 0.02135(11) 0.0548(5) Uani 1 1 d . . .
O2 O 0.20199(12) 0.30759(18) 0.07879(11) 0.0551(5) Uani 1 1 d . . .
B1 B 0.1227(2) 0.3896(3) 0.03778(18) 0.0459(8) Uani 1 1 d . . .
F1 F 0.12349(11) 0.49440(16) 0.07722(10) 0.0656(5) Uani 1 1 d . . .
F2 F 0.14047(11) 0.4232(2) -0.02327(10) 0.0739(6) Uani 1 1 d . . .
C36 C 0.1838(6) -0.1472(9) 0.1747(4) 0.062(2) Uani 0.534(16) 1 d P A 2
H33 H 0.1591 -0.1214 0.1251 0.093 Uiso 0.534(16) 1 calc PR A 2
H34 H 0.1331 -0.1931 0.1872 0.093 Uiso 0.534(16) 1 calc PR A 2
H35 H 0.2409 -0.2005 0.1816 0.093 Uiso 0.534(16) 1 calc PR A 2
C38 C 0.2241(7) -0.0845(10) 0.1699(4) 0.051(3) Uani 0.466(16) 1 d P A 1
H36 H 0.1743 -0.0772 0.1229 0.062 Uiso 0.466(16) 1 calc PR A 1
H37 H 0.2633 -0.1604 0.1719 0.062 Uiso 0.466(16) 1 calc PR A 1
C37 C 0.1813(10) -0.0781(14) 0.2288(6) 0.079(3) Uani 0.466(16) 1 d P A 1
H38 H 0.2336 -0.0804 0.2741 0.119 Uiso 0.466(16) 1 calc PR A 1
H39 H 0.1377 -0.1489 0.2257 0.119 Uiso 0.466(16) 1 calc PR A 1
H40 H 0.1445 -0.0008 0.2252 0.119 Uiso 0.466(16) 1 calc PR A 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1 180.0 . . ?
C1 C2 C3 177.8(3) . . ?
C8 C3 C4 119.4(2) . . ?
C8 C3 C2 119.3(2) . . ?
C4 C3 C2 121.2(2) . . ?
C5 C4 C3 119.6(2) . . ?
C5 C4 H2 120.2 . . ?
C3 C4 H2 120.2 . . ?
C4 C5 C6 120.7(3) . . ?
C4 C5 H3 119.6 . . ?
C6 C5 H3 119.6 . . ?
C7 C6 C5 120.5(2) . . ?
C7 C6 H4 119.8 . . ?
C5 C6 H4 119.8 . . ?
C6 C7 C8 118.5(2) . . ?
C6 C7 C9 122.9(2) . . ?
C8 C7 C9 118.5(2) . . ?
C3 C8 C7 121.3(2) . . ?
C3 C8 H5 119.4 . . ?
C7 C8 H5 119.4 . . ?
N2 C9 C10 108.2(2) . . ?
N2 C9 C7 121.0(2) . . ?
C10 C9 C7 130.8(2) . . ?
C9 C10 C13 107.5(2) . . ?
C9 C10 C11 126.5(2) . . ?
C13 C10 C11 125.9(2) . . ?
C10 C11 C12 116.0(2) . . ?
C10 C11 H14 108.3 . . ?
C12 C11 H14 108.3 . . ?
C10 C11 H15 108.3 . . ?
C12 C11 H15 108.3 . . ?
H14 C11 H15 107.4 . . ?
C11 C12 H16 109.5 . . ?
C11 C12 H17 109.5 . . ?
H16 C12 H17 109.5 . . ?
C11 C12 H18 109.5 . . ?
H16 C12 H18 109.5 . . ?
H17 C12 H18 109.5 . . ?
C16 C13 C10 107.0(2) . . ?
C16 C13 C14 128.1(2) . . ?
C10 C13 C14 124.8(2) . . ?
C13 C14 C15 111.7(2) . . ?
C13 C14 H19 109.3 . . ?
C15 C14 H19 109.3 . . ?
C13 C14 H20 109.3 . . ?
C15 C14 H20 109.3 . . ?
H19 C14 H20 107.9 . . ?
C14 C15 H21 109.5 . . ?
C14 C15 H22 109.5 . . ?
H21 C15 H22 109.5 . . ?
C14 C15 H23 109.5 . . ?
H21 C15 H23 109.5 . . ?
H22 C15 H23 109.5 . . ?
N2 C16 C13 107.4(2) . . ?
N2 C16 C17 118.2(2) . . ?
C13 C16 C17 134.5(2) . . ?
O1 C17 C18 120.2(2) . . ?
O1 C17 C16 114.1(2) . . ?
C18 C17 C16 125.8(2) . . ?
C19 C18 C17 120.4(2) . . ?
C19 C18 H6 119.8 . . ?
C17 C18 H6 119.8 . . ?
O2 C19 C18 120.8(2) . . ?
O2 C19 C20 113.4(2) . . ?
C18 C19 C20 125.7(2) . . ?
N1 C20 C21 106.8(2) . . ?
N1 C20 C19 119.0(2) . . ?
C21 C20 C19 134.2(3) . . ?
C20 C21 C24 107.8(3) . . ?
C20 C21 C38 122.9(4) . . ?
C24 C21 C38 121.9(4) . . ?
C20 C21 C22 125.4(4) . . ?
C24 C21 C22 121.5(4) . . ?
C38 C21 C22 45.2(4) . . ?
C36 C22 C21 103.3(7) . . ?
C36 C22 H31 111.1 . . ?
C21 C22 H31 111.1 . . ?
C36 C22 H32 111.1 . . ?
C21 C22 H32 111.1 . . ?
H31 C22 H32 109.1 . . ?
C27 C24 C21 107.5(3) . . ?
C27 C24 C25 127.5(3) . . ?
C21 C24 C25 125.0(3) . . ?
C26 C25 C24 108.6(5) . . ?
C26 C25 H26 110.0 . . ?
C24 C25 H26 110.0 . . ?
C26 C25 H27 110.0 . . ?
C24 C25 H27 110.0 . . ?
H26 C25 H27 108.4 . . ?
C25 C26 H28 109.5 . . ?
C25 C26 H29 109.5 . . ?
H28 C26 H29 109.5 . . ?
C25 C26 H30 109.5 . . ?
H28 C26 H30 109.5 . . ?
H29 C26 H30 109.5 . . ?
N1 C27 C24 107.5(2) . . ?
N1 C27 C28 121.6(2) . . ?
C24 C27 C28 130.9(2) . . ?
C33 C28 C29 118.9(3) . . ?
C33 C28 C27 121.7(2) . . ?
C29 C28 C27 119.5(3) . . ?
C30 C29 C28 120.2(3) . . ?
C30 C29 H7 119.9 . . ?
C28 C29 H7 119.9 . . ?
C31 C30 C29 120.8(3) . . ?
C31 C30 H8 119.6 . . ?
C29 C30 H8 119.6 . . ?
C30 C31 C32 120.2(3) . . ?
C30 C31 H9 119.9 . . ?
C32 C31 H9 119.9 . . ?
C31 C32 C33 119.0(3) . . ?
C31 C32 C34 119.7(3) . . ?
C33 C32 C34 121.3(3) . . ?
C28 C33 C32 120.9(3) . . ?
C28 C33 H10 119.6 . . ?
C32 C33 H10 119.6 . . ?
C35 C34 C32 177.9(3) . . ?
C34 C35 H11 180.0 . . ?
C27 N1 C20 110.4(2) . . ?
C27 N1 H12 124.8 . . ?
C20 N1 H12 124.8 . . ?
C9 N2 C16 109.9(2) . . ?
C9 N2 H13 125.1 . . ?
C16 N2 H13 125.1 . . ?
C17 O1 B1 123.5(2) . . ?
C19 O2 B1 122.2(2) . . ?
F1 B1 F2 108.7(2) . . ?
F1 B1 O1 109.1(2) . . ?
F2 B1 O1 110.1(2) . . ?
F1 B1 O2 108.1(2) . . ?
F2 B1 O2 108.7(2) . . ?
O1 B1 O2 112.1(2) . . ?
C22 C36 H33 109.5 . . ?
C22 C36 H34 109.5 . . ?
H33 C36 H34 109.5 . . ?
C22 C36 H35 109.5 . . ?
H33 C36 H35 109.5 . . ?
H34 C36 H35 109.5 . . ?
C37 C38 C21 96.4(9) . . ?
C37 C38 H36 112.5 . . ?
C21 C38 H36 112.5 . . ?
C37 C38 H37 112.5 . . ?
C21 C38 H37 112.5 . . ?
H36 C38 H37 110.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.177(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.433(4) . ?
C3 C8 1.389(3) . ?
C3 C4 1.389(4) . ?
C4 C5 1.381(4) . ?
C4 H2 0.9500 . ?
C5 C6 1.389(3) . ?
C5 H3 0.9500 . ?
C6 C7 1.383(4) . ?
C6 H4 0.9500 . ?
C7 C8 1.395(3) . ?
C7 C9 1.469(3) . ?
C8 H5 0.9500 . ?
C9 N2 1.355(3) . ?
C9 C10 1.396(4) . ?
C10 C13 1.407(3) . ?
C10 C11 1.508(3) . ?
C11 C12 1.517(4) . ?
C11 H14 0.9900 . ?
C11 H15 0.9900 . ?
C12 H16 0.9800 . ?
C12 H17 0.9800 . ?
C12 H18 0.9800 . ?
C13 C16 1.405(3) . ?
C13 C14 1.495(4) . ?
C14 C15 1.522(4) . ?
C14 H19 0.9900 . ?
C14 H20 0.9900 . ?
C15 H21 0.9800 . ?
C15 H22 0.9800 . ?
C15 H23 0.9800 . ?
C16 N2 1.379(3) . ?
C16 C17 1.421(3) . ?
C17 O1 1.310(3) . ?
C17 C18 1.391(3) . ?
C18 C19 1.376(3) . ?
C18 H6 0.9500 . ?
C19 O2 1.319(3) . ?
C19 C20 1.427(3) . ?
C20 N1 1.372(3) . ?
C20 C21 1.388(4) . ?
C21 C24 1.399(4) . ?
C21 C38 1.585(13) . ?
C21 C22 1.609(10) . ?
C22 C36 1.522(13) . ?
C22 H31 0.9900 . ?
C22 H32 0.9900 . ?
C24 C27 1.385(4) . ?
C24 C25 1.542(5) . ?
C25 C26 1.463(7) . ?
C25 H26 0.9900 . ?
C25 H27 0.9900 . ?
C26 H28 0.9800 . ?
C26 H29 0.9800 . ?
C26 H30 0.9800 . ?
C27 N1 1.356(3) . ?
C27 C28 1.467(4) . ?
C28 C33 1.385(4) . ?
C28 C29 1.388(4) . ?
C29 C30 1.383(4) . ?
C29 H7 0.9500 . ?
C30 C31 1.368(5) . ?
C30 H8 0.9500 . ?
C31 C32 1.386(4) . ?
C31 H9 0.9500 . ?
C32 C33 1.400(4) . ?
C32 C34 1.437(5) . ?
C33 H10 0.9500 . ?
C34 C35 1.176(5) . ?
C35 H11 0.9500 . ?
N1 H12 0.8800 . ?
N2 H13 0.8800 . ?
O1 B1 1.458(3) . ?
O2 B1 1.476(3) . ?
B1 F1 1.374(4) . ?
B1 F2 1.368(4) . ?
C36 H33 0.9800 . ?
C36 H34 0.9800 . ?
C36 H35 0.9800 . ?
C38 C37 1.489(18) . ?
C38 H36 0.9900 . ?
C38 H37 0.9900 . ?
C37 H38 0.9800 . ?
C37 H39 0.9800 . ?
C37 H40 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C8 61(8) . . . . ?
C1 C2 C3 C4 -117(8) . . . . ?
C8 C3 C4 C5 -1.7(4) . . . . ?
C2 C3 C4 C5 175.8(3) . . . . ?
C3 C4 C5 C6 0.7(4) . . . . ?
C4 C5 C6 C7 1.2(4) . . . . ?
C5 C6 C7 C8 -2.1(4) . . . . ?
C5 C6 C7 C9 -178.7(2) . . . . ?
C4 C3 C8 C7 0.9(4) . . . . ?
C2 C3 C8 C7 -176.7(2) . . . . ?
C6 C7 C8 C3 1.1(4) . . . . ?
C9 C7 C8 C3 177.9(2) . . . . ?
C6 C7 C9 N2 35.6(4) . . . . ?
C8 C7 C9 N2 -141.1(2) . . . . ?
C6 C7 C9 C10 -147.1(3) . . . . ?
C8 C7 C9 C10 36.3(4) . . . . ?
N2 C9 C10 C13 2.1(3) . . . . ?
C7 C9 C10 C13 -175.5(2) . . . . ?
N2 C9 C10 C11 -174.3(2) . . . . ?
C7 C9 C10 C11 8.1(4) . . . . ?
C9 C10 C11 C12 -104.6(3) . . . . ?
C13 C10 C11 C12 79.6(4) . . . . ?
C9 C10 C13 C16 -1.1(3) . . . . ?
C11 C10 C13 C16 175.3(2) . . . . ?
C9 C10 C13 C14 175.0(2) . . . . ?
C11 C10 C13 C14 -8.5(4) . . . . ?
C16 C13 C14 C15 79.9(3) . . . . ?
C10 C13 C14 C15 -95.5(3) . . . . ?
C10 C13 C16 N2 -0.2(3) . . . . ?
C14 C13 C16 N2 -176.2(2) . . . . ?
C10 C13 C16 C17 179.7(3) . . . . ?
C14 C13 C16 C17 3.7(5) . . . . ?
N2 C16 C17 O1 -4.4(3) . . . . ?
C13 C16 C17 O1 175.7(3) . . . . ?
N2 C16 C17 C18 174.5(2) . . . . ?
C13 C16 C17 C18 -5.4(5) . . . . ?
O1 C17 C18 C19 -1.1(4) . . . . ?
C16 C17 C18 C19 -180.0(3) . . . . ?
C17 C18 C19 O2 -0.5(4) . . . . ?
C17 C18 C19 C20 179.4(3) . . . . ?
O2 C19 C20 N1 0.7(4) . . . . ?
C18 C19 C20 N1 -179.3(3) . . . . ?
O2 C19 C20 C21 178.8(4) . . . . ?
C18 C19 C20 C21 -1.1(6) . . . . ?
N1 C20 C21 C24 0.4(5) . . . . ?
C19 C20 C21 C24 -177.9(4) . . . . ?
N1 C20 C21 C38 -150.0(5) . . . . ?
C19 C20 C21 C38 31.7(8) . . . . ?
N1 C20 C21 C22 154.7(5) . . . . ?
C19 C20 C21 C22 -23.6(8) . . . . ?
C20 C21 C22 C36 106.2(6) . . . . ?
C24 C21 C22 C36 -102.7(6) . . . . ?
C38 C21 C22 C36 2.6(5) . . . . ?
C20 C21 C24 C27 0.0(6) . . . . ?
C38 C21 C24 C27 150.7(5) . . . . ?
C22 C21 C24 C27 -155.6(5) . . . . ?
C20 C21 C24 C25 -178.2(5) . . . . ?
C38 C21 C24 C25 -27.4(8) . . . . ?
C22 C21 C24 C25 26.3(8) . . . . ?
C27 C24 C25 C26 -63.4(6) . . . . ?
C21 C24 C25 C26 114.4(5) . . . . ?
C21 C24 C27 N1 -0.3(5) . . . . ?
C25 C24 C27 N1 177.8(5) . . . . ?
C21 C24 C27 C28 177.1(4) . . . . ?
C25 C24 C27 C28 -4.8(8) . . . . ?
N1 C27 C28 C33 -37.1(4) . . . . ?
C24 C27 C28 C33 145.8(4) . . . . ?
N1 C27 C28 C29 141.7(3) . . . . ?
C24 C27 C28 C29 -35.4(5) . . . . ?
C33 C28 C29 C30 -2.0(5) . . . . ?
C27 C28 C29 C30 179.2(3) . . . . ?
C28 C29 C30 C31 0.6(5) . . . . ?
C29 C30 C31 C32 0.7(5) . . . . ?
C30 C31 C32 C33 -0.5(5) . . . . ?
C30 C31 C32 C34 179.0(3) . . . . ?
C29 C28 C33 C32 2.1(4) . . . . ?
C27 C28 C33 C32 -179.1(3) . . . . ?
C31 C32 C33 C28 -0.9(4) . . . . ?
C34 C32 C33 C28 179.6(3) . . . . ?
C31 C32 C34 C35 3(10) . . . . ?
C33 C32 C34 C35 -177(100) . . . . ?
C24 C27 N1 C20 0.6(4) . . . . ?
C28 C27 N1 C20 -177.1(3) . . . . ?
C21 C20 N1 C27 -0.6(4) . . . . ?
C19 C20 N1 C27 178.0(3) . . . . ?
C10 C9 N2 C16 -2.3(3) . . . . ?
C7 C9 N2 C16 175.6(2) . . . . ?
C13 C16 N2 C9 1.6(3) . . . . ?
C17 C16 N2 C9 -178.4(2) . . . . ?
C18 C17 O1 B1 -3.7(4) . . . . ?
C16 C17 O1 B1 175.3(3) . . . . ?
C18 C19 O2 B1 6.8(4) . . . . ?
C20 C19 O2 B1 -173.1(3) . . . . ?
C17 O1 B1 F1 -110.8(3) . . . . ?
C17 O1 B1 F2 130.0(3) . . . . ?
C17 O1 B1 O2 8.9(4) . . . . ?
C19 O2 B1 F1 109.8(3) . . . . ?
C19 O2 B1 F2 -132.3(3) . . . . ?
C19 O2 B1 O1 -10.4(4) . . . . ?
C20 C21 C38 C37 -111.4(7) . . . . ?
C24 C21 C38 C37 102.2(7) . . . . ?
C22 C21 C38 C37 -2.3(7) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139182059
